methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate

C21H37N3O2 — CID 152933256

IUPACmethyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCCCCN)CCCCCCN)cc1
InChIInChI=1S/C21H37N3O2/c1-26-21(25)20-12-10-19(11-13-20)18-24(16-8-4-2-6-14-22)17-9-5-3-7-15-23/h10-13H,2-9,14-18,22-23H2,1H3
InChIKeyULJOREWUEDQRMO-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.31
Rot. Bonds15

About methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate

methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate (PubChem CID 152933256) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
PubChem CID152933256
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Namemethyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCCCCN)CCCCCCN)cc1
InChIInChI=1S/C21H37N3O2/c1-26-21(25)20-12-10-19(11-13-20)18-24(16-8-4-2-6-14-22)17-9-5-3-7-15-23/h10-13H,2-9,14-18,22-23H2,1H3
InChIKeyULJOREWUEDQRMO-UHFFFAOYSA-N
XLogP3.31
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]benzoate
CID 61035373
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
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3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
CID 54992792
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 4-[[[4-(aminomethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoate
CID 142934608
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate (CID 152933256) is methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CCCCCCN)CCCCCCN)cc1.
What is the InChIKey of methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate?
The InChIKey is ULJOREWUEDQRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-26-21(25)20-12-10-19(11-13-20)18-24(16-8-4-2-6-14-22)17-9-5-3-7-15-23/h10-13H,2-9,14-18,22-23H2,1H3.
What are the key properties of methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate?
methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate has a molecular weight of 363.55 g/mol, XLogP of 3.31, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate is sourced from PubChem (CID 152933256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).